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Integral equation study of the residual chemical potential in infinite‐dilution supercritical solutions
Author(s) -
Lotfollahi Mohammad Nader,
Modarress Hamid,
Mansoori G. Ali
Publication year - 2000
Publication title -
the canadian journal of chemical engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.404
H-Index - 67
eISSN - 1939-019X
pISSN - 0008-4034
DOI - 10.1002/cjce.5450780618
Subject(s) - integral equation , supercritical fluid , monte carlo method , residual , dilution , thermodynamics , van der waals force , distribution function , ornstein–zernike equation , binary number , statistical physics , chemistry , physics , mathematics , mathematical analysis , statistics , quantum mechanics , molecule , arithmetic , algorithm
A new method for solving the integral equation based on the Ornstein‐Zernike equation for binary mixture is proposed. Then the radial distribution function obtained for both the Percus‐Yevick and the hypernetted chain closure equations are used to calculate the residual chemical potential at infinite‐dilution and at reduced temperatures T * = 2, 1.5 (supercritical isotherms) over a varying range of reduced densities ρ * = 0.1 to 0.6 for various types of the Lennard‐Jones mixture in terms of size ratios D and energy ratios C . To examine the ability of the integral equation approach for the residual chemical potential calculations, the results are compared with the Monte‐Carlo simulation data and the van der Waals I results (Shing et al., 1988). It is seen that at ρ * = 0.1 to 0.5, the deviation of the integral equation results from the MC simulation data is less than the reported statistical fluctuation.